[2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate

C31H25N3O5 — CID 126399669

About [2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate

[2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 126399669) has the molecular formula C31H25N3O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is [2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

• Compound Name: [2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
• PubChem CID: 126399669
• Molecular Formula: C31H25N3O5
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.18
• IUPAC Name: [2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate
• SMILES: COc1ccc(OC)c2c(-c3ccccc3)c(C(=O)NN=Cc3ccccc3OC(=O)c3ccccc3)[nH]c12
• InChI: InChI=1S/C31H25N3O5/c1-37-24-17-18-25(38-2)28-27(24)26(20-11-5-3-6-12-20)29(33-28)30(35)34-32-19-22-15-9-10-16-23(22)39-31(36)21-13-7-4-8-14-21/h3-19,33H,1-2H3,(H,34,35)
• InChIKey: KDNKKUIDNOVRND-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 102.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?

The IUPAC name of [2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate (CID 126399669) is [2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate.

What is the SMILES notation for [2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?

The canonical SMILES for [2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate is COc1ccc(OC)c2c(-c3ccccc3)c(C(=O)NN=Cc3ccccc3OC(=O)c3ccccc3)[nH]c12.

What is the InChIKey of [2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?

The InChIKey is KDNKKUIDNOVRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O5/c1-37-24-17-18-25(38-2)28-27(24)26(20-11-5-3-6-12-20)29(33-28)30(35)34-32-19-22-15-9-10-16-23(22)39-31(36)21-13-7-4-8-14-21/h3-19,33H,1-2H3,(H,34,35).

What are the key properties of [2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate?

[2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 519.56 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(4,7-dimethoxy-3-phenyl-1H-indole-2-carbonyl)hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 126399669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).